3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
2.1265 -2.1048 -0.6481 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2457 -2.9180 -0.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9173 -1.9459 -2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8249 -0.2906 2.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5491 2.6754 -1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 1.2935 -1.2589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 4.1631 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8862 0.5263 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 -2.7128 0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2862 -0.5226 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4942 -1.8957 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 0.5841 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -0.3647 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -1.4828 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8253 1.8487 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -1.5285 -1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 -0.6905 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7795 -0.3172 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 0.8998 1.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1690 -0.7363 -1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 2.0065 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 3.0024 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9754 0.5104 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 -3.2335 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 0.4450 -1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -1.2131 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 -1.7744 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -1.8680 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 1.0223 2.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -0.4775 -2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 2.9831 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3138 -0.6439 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1373 3.4601 -2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 1.8477 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 23 1 0 0 0 0
6 34 1 0 0 0 0
7 22 2 0 0 0 0
8 23 2 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 27 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3-carboxyphenyl)sulfonylamino]-2-hydroxybenzoic acid
4.2 InChl
InChI=1S/C14H11NO7S/c16-12-7-9(4-5-11(12)14(19)20)15-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)
4.3 InChlKey
NGXAGADOESECAD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)O)O)C(=O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
